Related papers: Combining Slater-type orbitals and effective core …
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
We propose implicit integrators for solving stiff differential equations on unit spheres. Our approach extends the standard backward Euler and Crank-Nicolson methods in Cartesian space by incorporating the geometric constraint inherent to…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
The longitudinal Coulomb C0, C2 and C4 form factors with core-polarization effects have been studied using shell model calculations for 3/2$^+_1$ state with excitation energy of 1.069 MeV, 5/2$^+_2$ state with excitation energy of 2.706 MeV…
New sets of functions with arbitrary large finite cardinality are constructed for two-electron atoms. Functions from these sets exactly satisfy the Kato's cusp conditions. The new functions are special linear combinations of Hylleraas-…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We describe a fast, approximate method to characterize the orbits of satellites around a central binary in numerical simulations. A goal is to distinguish the free eccentricity -- random motion of a satellite relative to a dynamically cool…
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Exact analytical expressions for the matrix elements of the Uehling potential in a basis of explicitly correlated exponential wave functions are presented. The obtained formulas are then used to compute with an improved accuracy the vacuum…
We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method. The screened Poisson equation is solved to evaluate the necessary screened exchange…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…